2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde

C13H16O3 — CID 173118592

IUPAC2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C13H16O3/c1-13(2,3)12(15)11-7-10(16-4)6-5-9(11)8-14/h5-8H,1-4H3
InChIKeyORSSGORPRWDENN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.74
Rot. Bonds3

About 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde

2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde (PubChem CID 173118592) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
PubChem CID173118592
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C13H16O3/c1-13(2,3)12(15)11-7-10(16-4)6-5-9(11)8-14/h5-8H,1-4H3
InChIKeyORSSGORPRWDENN-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-formyl-5-methoxyphenyl)-2-oxoacetic acid
CID 117297040
1-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 58728327
(2-formyl-5-methoxyphenyl)-methylborinic acid
CID 58916121
2-(2-formyl-4-methoxyphenyl)-5-methoxybenzamide
CID 174287412
N-[(2-formyl-4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 14713110
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
2-(2-acetylphenyl)-4-methoxybenzaldehyde
CID 42645678
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996
1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one
CID 163284683
(2-formyl-5-methoxyphenyl)-trimethylazanium
CID 57461915
2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzaldehyde
CID 23165516
5-methoxy-2-(3-oxoprop-1-enyl)benzamide
CID 169459619

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde (CID 173118592) is 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde is COc1ccc(C=O)c(C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde?
The InChIKey is ORSSGORPRWDENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,3)12(15)11-7-10(16-4)6-5-9(11)8-14/h5-8H,1-4H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde?
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 173118592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).